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4-nitro-N-1H-1,2,4-triazol-5-ylbenzamide structure
4-nitro-N-1H-1,2,4-triazol-5-ylbenzamide structure

4-nitro-N-1H-1,2,4-triazol-5-ylbenzamide

Iupac Name:(7S,9S)-7-[(2R,4R,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CAS No.:56390-09-1
Molecular Weight:579.983
1. Names and Identifiers
1.1 Name
4-nitro-N-1H-1,2,4-triazol-5-ylbenzamide
1.2 Synonyms

4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide 4-Nitro-N-(4H-1,2,4-triazol-3-yl)benzamide 4-Nitro-N-1H-1,2,4-triazol-3-ylbenzamide ABA-9454409 AKOS001035209 AKOS016621531 Benzamide, 4-nitro-N-1H-1,2,4-triazol-3-yl- benzamide, 4-nitro-N-4H-1,2,4-triazol-3-yl- DTXSID30190408 MCULE-6864708582 N-(1H-1,2,4-triazol-3-yl)(4-nitrophenyl)carboxamide Oprea1_472919 ST51013066 ZINC6883060 ZX-AH007933

1.3 CAS No.
56390-09-1
1.4 CID
123134690
1.5 Molecular Formula
C7H6BrFS (isomer)
1.6 Inchi
InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10?,13-,15+,17+,22+,27+;/m1./s1
1.7 InChkey
MWWSFMDVAYGXBV-DPZLWMTJSA-N
1.8 Canonical Smiles
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.Cl
1.9 Isomers Smiles
CC1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.Cl
2. Properties
3.1 Melting point
185°C dec
3.1 Refractive index
1.709
3.1 Precise Quality
579.15100
3.1 PSA
206.07000
3.1 logP
1.50360
3. Safety and Handling
4.1 Symbol
GHS07, GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
22-63-62-46-40
4.1 Safety Statements
36/37/38-45-46
4.1 Hazard Declaration
H302-H340-H350-H360
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P201-P280-P301 + P312 + P330-P308 + P313
4.1 WGK Germany
3
4.1 RTECS
QI9295750
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:579.983g/mol
  • Molecular Formula:C7H6BrFS
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:579.1507385
  • Monoisotopic Mass:579.1507385
  • Complexity:977
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:7
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:206
  • Heavy Atom Count:40
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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